Final Magnetic Moment20.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.477 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrPO4 + MnPO4 + VPO5 + Mn2P2O7 |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 261.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 326.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 196.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 326.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 189.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 326.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 261.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 196.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 196.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 196.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 261.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 261.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 261.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 261.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 196.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 196.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 130.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 196.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 326.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 196.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 65.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 326.7 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 261.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 65.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 326.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 65.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 65.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 196.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 261.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 261.4 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 261.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 196.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 189.9 |
Si (mp-149) | <1 1 0> | <0 0 1> | 326.7 |
Si (mp-149) | <1 1 1> | <0 0 1> | 196.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 261.4 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 261.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 261.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 65.3 |
C (mp-48) | <0 0 1> | <1 0 1> | 189.9 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 196.0 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 261.4 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 261.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 196.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnPO4 (mp-773411) | 0.3627 | 0.344 | 3 |
VPO4 (mp-861584) | 0.2487 | 0.079 | 3 |
FePO4 (mp-773675) | 0.2029 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.1823 | 0.077 | 3 |
VPO4 (mp-32453) | 0.3833 | 0.112 | 3 |
FeNi(PO4)2 (mp-780106) | 0.1207 | 0.058 | 4 |
Fe5Sn(PO4)6 (mp-772585) | 0.1135 | 0.027 | 4 |
CrNi(PO4)2 (mp-772457) | 0.1124 | 0.092 | 4 |
MnCr(PO4)2 (mp-780896) | 0.1130 | 0.083 | 4 |
CrFe5(PO4)6 (mp-771182) | 0.1184 | 1.150 | 4 |
VO2 (mvc-6918) | 0.6917 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6409 | 0.281 | 2 |
Fe3Co2Sn(PO4)6 (mp-762193) | 0.1058 | 0.056 | 5 |
Mn3NbCr2(PO4)6 (mp-775967) | 0.1046 | 0.187 | 5 |
Fe3Co2Cu(PO4)6 (mp-762161) | 0.1038 | 0.084 | 5 |
TiMn3Cr2(PO4)6 (mp-777183) | 0.0721 | 0.082 | 5 |
Mn3Cr2Ni(PO4)6 (mp-776047) | 0.0944 | 0.079 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5608 | 0.080 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5649 | 0.020 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.5913 | 1.367 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.4776 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5774 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV Cr: 3.7 eV |
PseudopotentialsVASP PAW: Mn_pv V_pv Cr_pv P O |
Final Energy/Atom-7.4632 eV |
Corrected Energy-296.2821 eV
-296.2821 eV = -268.6766 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.7506 eV (MP Advanced Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)